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Ddr1-in-1

CAS No.:
1449685-96-4
Catalog Number:
AG001KEF
Molecular Formula:
C30H31F3N4O3
Molecular Weight:
552.5873
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$182
- +
10mg
98%
1 week
United States
$251
- +
50mg
98%
1 week
United States
$543
- +
100mg
98%
1 week
United States
$821
- +
Product Description
Catalog Number:
AG001KEF
Chemical Name:
Ddr1-in-1
CAS Number:
1449685-96-4
Molecular Formula:
C30H31F3N4O3
Molecular Weight:
552.5873
MDL Number:
MFCD28144507
IUPAC Name:
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
InChI:
InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
InChI Key:
AOZPVMOOEJAZGK-UHFFFAOYSA-N
SMILES:
CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C
Properties
Complexity:
881  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
552.235g/mol
Formal Charge:
0
Heavy Atom Count:
40  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
552.598g/mol
Monoisotopic Mass:
552.235g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4  
Literature
Title Journal
Small molecule discoidin domain receptor kinase inhibitors and potential medical applications. Journal of medicinal chemistry 20150423
Discovery of a potent and selective DDR1 receptor tyrosine kinase inhibitor. ACS chemical biology 20131018
Properties